摘要
利用DFT(密度泛函理论)方法对系列原子簇NixFe (x=1～5)进行优化计算,通过分析各种不同比例组成的原子簇NixFe (x=1～5)的能量、结合能及Fe磁矩,结果发现不同Ni、Fe比例的各原子簇均能稳定存在,尤以原子簇Ni3Fe的结合能最大,最为稳定;随着原子簇中Ni含量的增加,Fe原子3d轨道电子产生的磁矩呈现先减少再增加的趋势.
Clusters have attracted extensive interest owing to their unique local structure and chemical properties. Therefore, according to the optimized structure feature of clusters NixFe, we focus on studying bonding energy of each cluster and its magnetic effect. It results the bonding energy of clusters NixFe are all above zero. Increasing on the content of Ni in the clusters, the cavities numbers of 3d orbit in atom Fe become more at first, and then decreased, just as magnetic moment.
出处
《辽宁大学学报（自然科学版）》
CAS
2005年第1期22-24,共3页
Journal of Liaoning University：Natural Sciences Edition
基金
鞍山科技大学科学研究计划资助(2003001)
